Dear Lyudmila,
Thank you for your e-mail with kind explanation. Sorry for having forgotten to
answer earlier but it seems that
the task is going well now on the belief that the first guess on simulation
direction is right by your supporting advice
, and with the tips you provided. We made a
13.08.2015 06:46, Seongjae Cho пишет:
So, a simple idea that struck me was it would be really good if there
might be a way to put extrinsic atoms one by one
into that already made supper cell having 100 or so basis atoms.
Yes, this is a right way. With large supercells you should check, with a
You might be interested in the concentration x study of Al1-xTix using
ATAT@WIEN2k [1,2]. Unfortunately, the amadm.unileoben.ac.at website that
hosted the ATAT@WIEN2k package at the link on the unsupported page [3]
was shutdown after the group moved. Although, you can still view some
of the
Dear users,
As an electronic device researcher, I started to run Wien2k recently. What I'm
interested in is to see what really happens to the electronic structures
(bandgap and extraction of carrier mobility from it, etc.) in an alloy when the
fraction of one of the comprising atoms is very
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